Computational quantum mechanical approach to study stereo inversion in astrophysically relevant chiral amino acids

Abstract

The thesis was quite successful in revealing the gas-phase stereoinversion pathways in chiral amino acids as well as the probable regions of interstellar medium where such stereoinversion can be observed. Though the pathways traced on the ground-state potential energy surface (PES) of the investigated amino acids involve high energy barrier for stereoinversion, however, a pathway with a significantly low-energy barrier may be accessible through excited-state PES as revealed in the case of amino acid Leucine suggesting that the gas-phase stereoinversion in chiral amino acids may be photochemically driven under the astrophysical conditions. The present thesis also computed rotational and vibrational spectral line data of the species explored along the pathways, which can be helpful in any prospective search for chiral molecular species in outer space. newline